Dataset Viewer
SMILES
stringlengths 13
526
| Ki
float64 -6.39
2
|
|---|---|
CC(=N)N1CCC(Oc2ccc3nc(CCC(=O)O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -3.426511
|
CC(=N)N1CCC(Oc2ccc3c(c2)nc(C(C)C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
| -2.939519
|
CCC(C)c1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| -3.361728
|
COC(=O)C(C)CN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
| -3.69897
|
CCCCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| -3.30103
|
COC(=O)CCCN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
| -3.778151
|
Cc1ccc(C)c(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)c1
| -1.60206
|
CC(=N)N1CCC(N(CC(N)=O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -2.690196
|
Nc1cc[n+](Cc2ccc(OC(CCc3ccccc3)c3ccccc3)cc2)cc1
| -2.20412
|
CC(=N)N1CCC(N(CCCC(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -3.69897
|
c1ccc(COc2ccc(CCNc3ccncc3)cc2)cc1
| -3.897627
|
CCCCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| -2.361728
|
c1ccc(COc2ccc(CNc3ccncc3)cc2)cc1
| -3.672098
|
COC(=O)CCCN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
| -3.663701
|
COC(=O)C(C)CN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
| -2.477121
|
CC(=N)N1CCC(N(CCCC(=O)O)c2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
| -3.69897
|
CCCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| -3.380211
|
COC(=O)CN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
| -3.431364
|
CC(=N)N1CCC(Oc2ccc3nc(CCC(N)=O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -2.770852
|
NC(C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1
| -2.041393
|
CCC(C)c1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| -2.20412
|
CC(=N)N1CCC(Oc2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
| -3.591065
|
CC(=N)N1CCC(Oc2ccc3c(c2)nc(C(C)(C)C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
| -2.977724
|
CCOC(=O)CCC(=O)N(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
| -3.662758
|
CC(=N)N1CCC(Oc2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -2.361728
|
CC(=N)N1CCC(N(CC(C)C(=O)O)c2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
| -3.69897
|
CCOC(=O)CCC(=O)N(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
| -3.69897
|
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
| -1.130334
|
NC(C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1)C(c1ccccc1)c1ccccc1
| -1.845098
|
CC(=N)N1CCC(Oc2ccc3nc(C(C)C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -1.50515
|
COC(=O)CN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
| -1.991226
|
Nc1cc[n+](Cc2ccc(OCc3ccccc3)cc2)cc1
| -2.845098
|
Nc1cc[n+](Cc2ccc(OC(c3ccccc3)c3ccccc3)cc2)cc1
| -1.763428
|
CC(=N)N1CCC(N(CC(C)C(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -2.812913
|
CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| -1.778151
|
CCCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| -1.845098
|
CC(=N)N1CCC(N(C(=O)CCC(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -3.69897
|
CC(=N)N1CCC(Oc2ccc3ncn(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -2.908485
|
CC(=N)N1CCC(Oc2ccc3nc(C(C)(C)C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -1.681241
|
c1ccc(C(Oc2ccc(CNc3ccncc3)cc2)c2ccccc2)cc1
| -3.113943
|
C[C@H]1CNc2cc(S(=O)(=O)N[C@H](CCCNC(=N)N)C(=O)N3CCCCC3C(=O)O)ccc2C1
| -1.278754
|
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
| -4.113943
|
N=C(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
| -0.787106
|
O=S(=O)(Nc1cccc(OCCNc2ccncc2)c1)c1ccccc1
| -2.484774
|
CC(=O)NCC(=O)NC(CCCN=C(N)N)B(O)O
| -1.414973
|
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)NC(CCCN=C(N)N)B(O)O
| 0.39794
|
CC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)B(O)O
| -0.518514
|
CC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)NC(CCCN=C(N)N)B(O)O
| -0.633468
|
COc1ccc(C(=O)OC[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
| -4.146128
|
CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O
| 1.38934
|
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1
| -0.963788
|
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc(C)c2)c1
| -0.778151
|
N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CCc2ccccc2)cc1
| -4.518514
|
COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCC/C=N/N=C(N)N)c1
| -3.113943
|
Cc1cc(OCC2(/C=N/N=C(N)N)CC2)cc(OS(=O)(=O)c2ccccc2C#N)c1
| -1.60206
|
COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
| -3.477121
|
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc3cccnc23)c1
| -0.672098
|
Cc1cc(OCCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
| -1.113943
|
N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)cc1
| -4.041393
|
N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CC2CCCCC2)cc1
| -4
|
N=C(N)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
| -1.079181
|
C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
| -2.021189
|
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccnc2)c1
| -1.556303
|
N=C(N)c1ccc(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc1
| -4.20412
|
CC(C)c1cc(S(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(C(=N)N)cc2)cc(C(C)C)c1C(C)C
| -4.176091
|
CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
| -3.60206
|
COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCC/C=N/N=C(N)N)c1
| -1.041393
|
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
| -4.838849
|
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
| -1.30103
|
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2C(F)(F)F)c1
| -0.643453
|
CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccc(C(=N)N)cc1
| -1.69897
|
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc3ccccc23)c1
| -1.643453
|
COc1cc(CCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
| -2.995635
|
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2C#N)c1
| -0.959041
|
N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)/C=C/c2ccccc2)cc1
| -4.176091
|
Cc1cc(OCC/C=N/N=C(N)N)cc(OCc2ccccc2C(F)(F)F)c1
| -2.623249
|
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
| -0.973128
|
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
| -0.919078
|
N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
| -4.113943
|
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2OC(F)(F)F)c1
| -1.041393
|
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(CNC=O)nc3Cc3ccccc3)O[C@@H]1C2
| -1.518514
|
CC1(C)CNc2c(cc(CO)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
| -1.80618
|
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(CS(C)(=O)=O)nc3Cc3ccccc3)O[C@@H]1C2
| -1.041393
|
Nc1ncc2c(n1)CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1)C2
| -4.11059
|
CC1(C)CNc2c(cc(CCO)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
| -1.591065
|
N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccc(Cl)c(Cl)c2)C(=O)c2nccs2)C1
| -0.90309
|
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(CO)nc3Cc3ccccc3)O[C@@H]1C2
| -1.924279
|
Cc1cc(OCCN(C)c2ccncc2)cc(OS(=O)(=O)c2ccccc2Cl)c1
| -1.243038
|
N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1
| -2.838849
|
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(-c4cccc([N+](=O)[O-])c4)nc3Cc3ccccc3)O[C@@H]1C2
| -1.929419
|
CC1(C)CNc2c(cc(CCC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
| -1.755875
|
N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2cccc(Cl)c2)C(=O)c2nccs2)C1
| -1.30103
|
COC(=O)Cc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
| -1.929419
|
O=C(O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1
| -2.447158
|
N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)N2CCCC2)C1
| -2.113943
|
CNC(=O)OCc1cc2c(c(S(=O)(=O)N[C@@H](Cc3nc4ccccc4s3)C(=O)N3CCC(CCF)CC3)c1)NCC(C)(C)C2
| -1.886491
|
N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCNc1ccncc1
| -3.612784
|
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(-c4ccccc4)nc3Cc3ccccc3)O[C@@H]1C2
| -2.238046
|
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(CNS(=O)(=O)C(F)(F)F)nc3Cc3ccccc3)O[C@@H]1C2
| -2.322219
|
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(CC#N)nc3Cc3cccc([N+](=O)[O-])c3)O[C@@H]1C2
| -0.255273
|
End of preview. Expand
in Data Studio
MoleculeACE ChEMBL204 Ki
ChEMBL204 dataset, originally part of ChEMBL database [1], processed in MoleculeACE [2] for activity cliff evaluation. It is intended to be use through scikit-fingerprints library.
The task is to predict the inhibitor constant (Ki) of molecules against the Prothrombin target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 2754 |
| Recommended split | activity_cliff |
| Recommended metric | RMSE |
References
[1] B. Zdrazil et al., “The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods,” Nucleic Acids Research, vol. 52, no. D1, Nov. 2023, doi: https://doi.org/10.1093/nar/gkad1004.
[2] D. van Tilborg, A. Alenicheva, and F. Grisoni, “Exposing the Limitations of Molecular Machine Learning with Activity Cliffs,” Journal of Chemical Information and Modeling, vol. 62, no. 23, pp. 5938–5951, Dec. 2022, doi: https://doi.org/10.1021/acs.jcim.2c01073.
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